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Fix charge balancing error and dependency housekeeping #142

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merged 8 commits into from
Jun 17, 2024
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@rkingsbury rkingsbury commented Jun 17, 2024

Summary

Fixes #141 . This was ultimately caused by a subtle problem with charge balancing when elements with multiple oxidation states (at least, as recognized by oxi_state_guesses) were present in the Solution.

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codecov bot commented Jun 17, 2024

Codecov Report

Attention: Patch coverage is 58.33333% with 10 lines in your changes missing coverage. Please review.

Project coverage is 81.37%. Comparing base (671078e) to head (70af876).
Report is 10 commits behind head on main.

Current head 70af876 differs from pull request most recent head edb828c

Please upload reports for the commit edb828c to get more accurate results.

Files Patch % Lines
src/pyEQL/activity_correction.py 62.50% 3 Missing ⚠️
src/pyEQL/engines.py 40.00% 2 Missing and 1 partial ⚠️
src/pyEQL/equilibrium.py 33.33% 2 Missing ⚠️
src/pyEQL/solution.py 60.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #142      +/-   ##
==========================================
- Coverage   81.47%   81.37%   -0.11%     
==========================================
  Files           9        9              
  Lines        1425     1428       +3     
  Branches      294      295       +1     
==========================================
+ Hits         1161     1162       +1     
- Misses        224      225       +1     
- Partials       40       41       +1     

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@rkingsbury rkingsbury added release:patch will issue a patch release fix Bug Fixes housekeeping labels Jun 17, 2024
@rkingsbury rkingsbury merged commit 948e39f into main Jun 17, 2024
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BUG: repeated calls to equilibrate cause pH changes
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